#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/31/4063103.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4063103
loop_
_publ_author_name
'Eva Becker'
'Kurt Mereiter'
'Roland Schmid'
'Karl Kirchner'
_publ_section_title
;
Facile S-S Bond Activation of Alkyl and Aryl Disulfides by
[RuCp(CH3CN)3]+  -  Formation of Dinuclear Ru(III)-Ru(III) Complexes
with Bridging Thiolate Ligands
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0498854
_journal_year                    2004
_chemical_formula_moiety         'C39 H41 P2 Ru2 S2, 2(C3 H6 O), F6 P'
_chemical_formula_sum            'C45 H53 F6 O2 P3 Ru2 S2'
_chemical_formula_weight         1099.04
_chemical_name_common
'[CpRu(mue-dppm)(mue-S)(mue-S-t-Bu)RuCp]PF6.2(CH3)2CO'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                112.850(10)
_cell_angle_beta                 91.940(10)
_cell_angle_gamma                104.15(2)
_cell_formula_units_Z            2
_cell_length_a                   13.198(3)
_cell_length_b                   13.821(3)
_cell_length_c                   14.347(4)
_cell_measurement_temperature    173(2)
_cell_volume                     2314.1(10)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.577
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4063103
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.672455(9) 0.240635(9) 0.586196(9) 0.01720(3) Uani 1 1 d . . .
Ru2 Ru 0.821271(9) 0.147709(10) 0.633331(9) 0.01857(3) Uani 1 1 d . . .
S1 S 0.83816(3) 0.33348(3) 0.68346(3) 0.01943(7) Uani 1 1 d . . .
S2 S 0.63878(3) 0.08502(3) 0.61720(3) 0.02087(7) Uani 1 1 d . . .
P1 P 0.62404(3) 0.29588(3) 0.74647(3) 0.01727(7) Uani 1 1 d . . .
P2 P 0.78769(3) 0.18594(3) 0.79745(3) 0.01883(7) Uani 1 1 d . . .
C1 C 0.68393(15) 0.21712(16) 0.42191(13) 0.0309(4) Uani 1 1 d . . .
H1 H 0.7436 0.2044 0.3890 0.037 Uiso 1 1 calc R . .
C2 C 0.66576(15) 0.32170(15) 0.47683(14) 0.0302(4) Uani 1 1 d . . .
H2 H 0.7119 0.3907 0.4873 0.036 Uiso 1 1 calc R . .
C3 C 0.56794(14) 0.30421(15) 0.51240(14) 0.0287(3) Uani 1 1 d . . .
H3 H 0.5361 0.3593 0.5501 0.034 Uiso 1 1 calc R . .
C4 C 0.52482(14) 0.18986(15) 0.48225(13) 0.0285(3) Uani 1 1 d . . .
H4 H 0.4598 0.1552 0.4971 0.034 Uiso 1 1 calc R . .
C5 C 0.59664(15) 0.13683(15) 0.42592(13) 0.0290(3) Uani 1 1 d . . .
H5 H 0.5874 0.0601 0.3960 0.035 Uiso 1 1 calc R . .
C6 C 0.86757(16) 0.05726(16) 0.47721(14) 0.0323(4) Uani 1 1 d . . .
H6 H 0.8405 0.0570 0.4149 0.039 Uiso 1 1 calc R . .
C7 C 0.95880(15) 0.13218(16) 0.54419(15) 0.0328(4) Uani 1 1 d . . .
H7 H 1.0039 0.1915 0.5345 0.039 Uiso 1 1 calc R . .
C8 C 0.97245(15) 0.10486(16) 0.62839(16) 0.0333(4) Uani 1 1 d . . .
H8 H 1.0277 0.1422 0.6847 0.040 Uiso 1 1 calc R . .
C9 C 0.88795(16) 0.01084(15) 0.61288(15) 0.0319(4) Uani 1 1 d . . .
H9 H 0.8768 -0.0260 0.6570 0.038 Uiso 1 1 calc R . .
C10 C 0.82361(15) -0.01772(15) 0.51987(15) 0.0312(4) Uani 1 1 d . . .
H10 H 0.7615 -0.0771 0.4910 0.037 Uiso 1 1 calc R . .
C11 C 0.71242(12) 0.28694(12) 0.84304(11) 0.0198(3) Uani 1 1 d . . .
H11A H 0.7634 0.3599 0.8802 0.024 Uiso 1 1 calc R . .
H11B H 0.6694 0.2706 0.8931 0.024 Uiso 1 1 calc R . .
C12 C 0.62693(12) 0.44072(12) 0.81236(12) 0.0202(3) Uani 1 1 d . . .
C13 C 0.64741(13) 0.51169(13) 0.76381(13) 0.0240(3) Uani 1 1 d . . .
H13 H 0.6599 0.4854 0.6947 0.029 Uiso 1 1 calc R . .
C14 C 0.64967(15) 0.62123(14) 0.81588(14) 0.0296(3) Uani 1 1 d . . .
H14 H 0.6629 0.6690 0.7820 0.036 Uiso 1 1 calc R . .
C15 C 0.63260(15) 0.66034(14) 0.91698(15) 0.0307(4) Uani 1 1 d . . .
H15 H 0.6341 0.7349 0.9524 0.037 Uiso 1 1 calc R . .
C16 C 0.61323(15) 0.59052(15) 0.96654(14) 0.0291(3) Uani 1 1 d . . .
H16 H 0.6024 0.6175 1.0361 0.035 Uiso 1 1 calc R . .
C17 C 0.60962(14) 0.48119(14) 0.91435(13) 0.0252(3) Uani 1 1 d . . .
H17 H 0.5953 0.4335 0.9483 0.030 Uiso 1 1 calc R . .
C18 C 0.49086(12) 0.22888(13) 0.75835(12) 0.0205(3) Uani 1 1 d . . .
C19 C 0.47013(14) 0.15478(15) 0.80390(14) 0.0291(3) Uani 1 1 d . . .
H19 H 0.5267 0.1367 0.8299 0.035 Uiso 1 1 calc R . .
C20 C 0.36648(16) 0.10727(16) 0.81129(16) 0.0354(4) Uani 1 1 d . . .
H20 H 0.3528 0.0570 0.8425 0.042 Uiso 1 1 calc R . .
C21 C 0.28339(15) 0.13234(16) 0.77379(15) 0.0344(4) Uani 1 1 d . . .
H21 H 0.2129 0.0996 0.7793 0.041 Uiso 1 1 calc R . .
C22 C 0.30333(14) 0.20573(17) 0.72792(15) 0.0330(4) Uani 1 1 d . . .
H22 H 0.2464 0.2235 0.7022 0.040 Uiso 1 1 calc R . .
C23 C 0.40634(13) 0.25307(15) 0.71958(13) 0.0266(3) Uani 1 1 d . . .
H23 H 0.4194 0.3023 0.6872 0.032 Uiso 1 1 calc R . .
C24 C 0.90673(13) 0.24828(14) 0.89374(13) 0.0246(3) Uani 1 1 d . . .
C25 C 0.97907(16) 0.18737(18) 0.88407(15) 0.0375(4) Uani 1 1 d . . .
H25 H 0.9632 0.1153 0.8321 0.045 Uiso 1 1 calc R . .
C26 C 1.07394(17) 0.2310(2) 0.94961(17) 0.0457(5) Uani 1 1 d . . .
H26 H 1.1227 0.1889 0.9417 0.055 Uiso 1 1 calc R . .
C27 C 1.09777(16) 0.3349(2) 1.02612(16) 0.0425(5) Uani 1 1 d . . .
H27 H 1.1635 0.3652 1.0698 0.051 Uiso 1 1 calc R . .
C28 C 1.02597(17) 0.39437(18) 1.03887(16) 0.0393(4) Uani 1 1 d . . .
H28 H 1.0415 0.4654 1.0925 0.047 Uiso 1 1 calc R . .
C29 C 0.93047(15) 0.35115(16) 0.97368(15) 0.0331(4) Uani 1 1 d . . .
H29 H 0.8809 0.3926 0.9841 0.040 Uiso 1 1 calc R . .
C30 C 0.71859(13) 0.07494(13) 0.83148(13) 0.0233(3) Uani 1 1 d . . .
C31 C 0.67923(15) -0.03305(14) 0.75972(14) 0.0283(3) Uani 1 1 d . . .
H31 H 0.6927 -0.0521 0.6911 0.034 Uiso 1 1 calc R . .
C32 C 0.62043(17) -0.11296(16) 0.78797(17) 0.0373(4) Uani 1 1 d . . .
H32 H 0.5944 -0.1864 0.7388 0.045 Uiso 1 1 calc R . .
C33 C 0.59983(18) -0.08558(18) 0.88760(18) 0.0411(5) Uani 1 1 d . . .
H33 H 0.5581 -0.1398 0.9064 0.049 Uiso 1 1 calc R . .
C34 C 0.64017(18) 0.02092(18) 0.95992(17) 0.0397(5) Uani 1 1 d . . .
H34 H 0.6268 0.0394 1.0285 0.048 Uiso 1 1 calc R . .
C35 C 0.70011(16) 0.10071(15) 0.93253(14) 0.0310(4) Uani 1 1 d . . .
H35 H 0.7287 0.1732 0.9828 0.037 Uiso 1 1 calc R . .
C36 C 0.93999(14) 0.41471(14) 0.63515(14) 0.0275(3) Uani 1 1 d . . .
C37 C 0.91720(17) 0.52586(15) 0.67045(16) 0.0353(4) Uani 1 1 d . . .
H37A H 0.9679 0.5739 0.6477 0.053 Uiso 1 1 calc R . .
H37B H 0.9237 0.5589 0.7452 0.053 Uiso 1 1 calc R . .
H37C H 0.8454 0.5161 0.6410 0.053 Uiso 1 1 calc R . .
C38 C 1.04505(14) 0.42638(18) 0.69265(16) 0.0355(4) Uani 1 1 d . . .
H38A H 1.1031 0.4685 0.6710 0.053 Uiso 1 1 calc R . .
H38B H 1.0540 0.3537 0.6775 0.053 Uiso 1 1 calc R . .
H38C H 1.0454 0.4645 0.7663 0.053 Uiso 1 1 calc R . .
C39 C 0.93907(15) 0.36628(16) 0.51964(14) 0.0329(4) Uani 1 1 d . . .
H39A H 0.9951 0.4144 0.5017 0.049 Uiso 1 1 calc R . .
H39B H 0.8705 0.3594 0.4855 0.049 Uiso 1 1 calc R . .
H39C H 0.9511 0.2939 0.4975 0.049 Uiso 1 1 calc R . .
P3 P 0.26060(4) 0.33782(4) 0.48386(4) 0.03033(10) Uani 1 1 d . . .
F1 F 0.15226(15) 0.26985(16) 0.41218(16) 0.0839(6) Uani 1 1 d . . .
F2 F 0.36589(11) 0.40445(13) 0.56260(13) 0.0633(4) Uani 1 1 d . . .
F3 F 0.30758(19) 0.38070(17) 0.40435(15) 0.0876(7) Uani 1 1 d . . .
F4 F 0.21191(14) 0.29571(13) 0.56684(14) 0.0641(4) Uani 1 1 d . . .
F5 F 0.21463(10) 0.44145(10) 0.53160(11) 0.0453(3) Uani 1 1 d . . .
F6 F 0.30593(13) 0.23501(12) 0.43876(13) 0.0602(4) Uani 1 1 d . . .
O1 O -0.0496(2) 0.0453(2) 0.2279(2) 0.0960(8) Uani 1 1 d . . .
C40 C -0.0214(3) 0.1086(2) 0.1890(3) 0.0665(8) Uani 1 1 d . . .
C41 C -0.0943(4) 0.1693(4) 0.1701(5) 0.1163(17) Uani 1 1 d . . .
H41A H -0.1629 0.1450 0.1902 0.174 Uiso 1 1 calc R . .
H41B H -0.1036 0.1544 0.0973 0.174 Uiso 1 1 calc R . .
H41C H -0.0639 0.2479 0.2104 0.174 Uiso 1 1 calc R . .
C42 C 0.0858(3) 0.1333(4) 0.1632(3) 0.0886(12) Uani 1 1 d . . .
H42A H 0.1246 0.0878 0.1783 0.133 Uiso 1 1 calc R . .
H42B H 0.1225 0.2107 0.2037 0.133 Uiso 1 1 calc R . .
H42C H 0.0820 0.1180 0.0903 0.133 Uiso 1 1 calc R . .
O2 O 0.6250(3) 0.3102(2) 0.06886(18) 0.0690(12) Uani 0.793(8) 1 d P . .
C43 C 0.6497(2) 0.3802(2) 0.15792(18) 0.0510(6) Uani 1 1 d . . .
C44 C 0.6392(3) 0.3455(3) 0.2427(2) 0.0768(10) Uani 1 1 d . . .
H44A H 0.6268 0.2661 0.2160 0.115 Uiso 1 1 calc R . .
H44B H 0.5795 0.3655 0.2765 0.115 Uiso 1 1 calc R . .
H44C H 0.7041 0.3818 0.2919 0.115 Uiso 1 1 calc R . .
C45 C 0.6698(3) 0.4981(2) 0.1836(2) 0.0615(7) Uani 1 1 d . . .
H45A H 0.6758 0.5108 0.1211 0.092 Uiso 1 1 calc R . .
H45B H 0.7357 0.5386 0.2311 0.092 Uiso 1 1 calc R . .
H45C H 0.6113 0.5234 0.2155 0.092 Uiso 1 1 calc R . .
O2A O 0.7079(11) 0.3455(9) 0.0893(8) 0.066(4) Uiso 0.207(8) 1 d P . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C4 2.1989(17) . ?
Ru1 C5 2.2198(18) . ?
Ru1 C3 2.2388(17) . ?
Ru1 C2 2.2648(17) . ?
Ru1 C1 2.2665(18) . ?
Ru1 P1 2.2920(7) . ?
Ru1 S2 2.3044(6) . ?
Ru1 S1 2.3253(7) . ?
Ru1 Ru2 2.7897(6) . ?
Ru2 C9 2.1998(17) . ?
Ru2 C8 2.2117(18) . ?
Ru2 C10 2.2418(18) . ?
Ru2 C7 2.2607(17) . ?
Ru2 P2 2.2889(8) . ?
Ru2 C6 2.2902(18) . ?
Ru2 S2 2.3220(7) . ?
Ru2 S1 2.3311(7) . ?
S1 C36 1.8647(17) . ?
P1 C18 1.8229(16) . ?
P1 C11 1.8410(16) . ?
P1 C12 1.8420(16) . ?
P2 C30 1.8306(17) . ?
P2 C11 1.8375(16) . ?
P2 C24 1.8401(18) . ?
C1 C5 1.411(3) . ?
C1 C2 1.437(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.405(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.422(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.421(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.409(3) . ?
C6 C10 1.417(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.417(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.425(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.417(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.391(2) . ?
C12 C17 1.398(2) . ?
C13 C14 1.396(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.395(2) . ?
C18 C23 1.397(2) . ?
C19 C20 1.392(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.379(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(2) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C29 1.388(3) . ?
C24 C25 1.397(2) . ?
C25 C26 1.388(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.378(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.372(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.392(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.396(2) . ?
C30 C35 1.398(2) . ?
C31 C32 1.391(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.385(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C39 1.526(3) . ?
C36 C37 1.529(3) . ?
C36 C38 1.529(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
P3 F3 1.5590(16) . ?
P3 F1 1.5741(18) . ?
P3 F2 1.5860(16) . ?
P3 F6 1.5886(14) . ?
P3 F4 1.6049(15) . ?
P3 F5 1.6061(13) . ?
O1 C40 1.203(4) . ?
C40 C42 1.467(5) . ?
C40 C41 1.502(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O2 C43 1.238(3) . ?
C43 C44 1.469(4) . ?
C43 C45 1.477(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
